Influence of the vacuum interface on the charge distribution in V2O3 thin films (2009)
Schwingenschloegl, Udo, Fresard, Raymond, Eyert, Volker
The electronic structure of V2O3 thin films is studied by means of the augmented spherical wave method as based on density functional theory and the local density approximation. We establish that...
On the strong impact of doping in the triangular antiferromagnet CuCrO2 (2009)
Maignan, Antoine, Martin, Christine, Fresard, Raymond, Eyert, Volker, Guilmeau, Emmanuel, Hebert, Sylvie, ...
Electronic band structure calculations using the augmented spherical wave method have been performed for CuCrO2. For this antiferromagnetic (T_N = 24 K) semiconductor crystallizing in the delafossite...
Realistic Modeling of Materials with Strongly Correlated Electrons (2009)
Georg Keller, Karsten Held, Volker Eyert, Vladimir I. Anisimov, Krysztof Byczuk, Markus Kollar, ...
published in
Electronic structure and thermoelectric properties of CuRh(1-x)MgxO2 (2009)
Maignan, Antoine, Eyert, Volker, Martin, Christine, Kremer, Stefan, Fresard, Raymond, Pelloquin, Denis
Electronic structure calculations using the augmented spherical wave method have been performed for CuRhO2. For this semiconductor crystallizing in the delafossite structure, it is found that the...
The LDA+DMFT Approach to Materials with Strong Electronic Correlations (2009)
Published In, Karsten Held, Igor A. Nekrasov, Georg Keller, Volker Eyert, Nils Blümer, ...
Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and...
Substrate effects on V2O3 thin films (2008)
Schwingenschloegl, Udo, Fresard, Raymond, Eyert, Volker
We apply density functional theory and the augmented spherical wave method to analyze the electronic structure of V2O3 in the vicinity of an interface to Al2O3. The interface is modeled by a...
Moosburger-Will, Judith, Kuendel, Joerg, Klemm, Matthias, Horn, Siegfried, Hofmann, Philip, Schwingenschloegl, Udo, ...
A comprehensive study of the electronic properties of monoclinic MoO2 from both an experimental and a theoretical point of view is presented. We focus on the investigation of the Fermi body and the...
Magnetic ordering in the static intermediate-valent cerium compound Ce2RuZn4 (2008)
Eyert, Volker, Scheidt, Ernst-Wilhelm, Scherer, Wolfgang, Hermes, Wilfried, Poettgen, Rainer
The low-temperature behavior of Ce2RuZn4 has been investigated. Specific heat and magnetic susceptibility data reveal an antiferromagnetic transition at a Neel temperature of 2 K. Ce2RuZn4 is a...
Long-range magnetic order and spin-lattice coupling in the delafossite CuFeO2 (2008)
Eyert, Volker, Fresard, Raymond, Maignan, Antoine
The electronic and magnetic properties of the delafossite CuFeO2 are investigated by means of electronic structure calculations. They are performed using density functional theory in the generalized...
On the metallic conductivity of the delafossites PdCoO2 and PtCoO2 (2008)
Eyert, Volker, Fresard, Raymond, Maignan, Antoine
The origin of the quasi two-dimensional behavior of PdCoO2 and PtCoO2 is investigated by means of electronic structure calculations. They are performed using density functional theory in the...
Matar, Samir F., Subramanian, M. A., Eyert, Volker, Whangbo, Myung-Hwan, Villesuzanne, Antoine
Using first principles calculations within DFT based on the full potential APW+lo method, we calculated the electronic and magnetic structures for the ferromagnetic and antiferromagnetic states of...
Matar, Samir F., Eyert, Volker, Villesuzanne, Antoine, Whangbo, Myung-Hwan
On the basis of density functional theory electronic band structure calculations using the augmented spherical wave method, the electronic and magnetic properties of the orthorhombic and tetragonal...
Orbital Ordering and Spin-Ladder Formation in La2RuO5 (2005)
Eyert, Volker, Ebbinghaus, Stefan, Kopp, Thilo
The semiconductor-semiconductor transition of La2RuO5 is studied by means of augmented spherical wave (ASW) electronic structure calculations as based on density functional theory and the local...
Orbital ordering in the two-dimensional ferromagnetic semiconductor Rb_2CrCl_4 (2005)
Schwingenschloegl, Udo, Eyert, Volker
We present the results of electronic structure calculations for the two-dimensional ferromagnet Rb_2CrCl_4. They are obtained by the augmented spherical wave method as based on density functional...
Electronic structure of the antiferromagnetic semiconductor MnSb2S4. (2005)
Matar, Samir F., Weihrich, Richard, Kurowski, Daniel, Pfitzner, A., Eyert, Volker
The electronic band structures of orthorhombic (oP28) and monoclinic (mC28) MnSb2S4 were investigated with ab initio calculations in the local spin density approximation to the density functional...
Electronic structure of the antiferromagnetic semiconductor MnSb2S4. (2005)
Matar, Samir F., Weihrich, Richard, Kurowski, Daniel, Pfitzner, A., Eyert, Volker
The electronic band structures of orthorhombic (oP28) and monoclinic (mC28) MnSb2S4 were investigated with ab initio calculations in the local spin density approximation to the density functional...
The vanadium Magneli phases VnO(2n-1) (2004)
Schwingenschloegl, Udo, Eyert, Volker
To compare the metal-insulator transitions (MITs) of VO2 and V2O3 we analyze the relations between the structural and electronic properties of the vanadium Magneli phases. These materials set up the...
The Origin of Magnetic Interactions in Ca3Co2O6 (2003)
Frésard, Raymond, Laschinger, Christian, Kopp, Thilo, Eyert, Volker
We investigate the microscopic origin of the ferromagnetic and antiferromagnetic spin exchange couplings in the quasi one-dimensional cobalt compound Ca3Co2O6. In particular, we establish a local...
The metal-insulator transitions of VO2: A band theoretical approach (2002)
The results of first principles electronic structure calculations for the metallic rutile and the insulating monoclinic M1 phase of vanadium dioxide are presented. In addition, the insulating M2...